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Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
Based on the available information, the logKow of the test item is -0.69. See 'Cross-reference'. In accordance with column 2 of REACH Annex VIII, the study does not need to be conducted if, based on the physicochemical properties, the substance can be expected to have a low potential for absorption.
Reason / purpose:
data waiving: supporting information
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 13241-33-3
SMILES: c12OC(c3cc(O)c(OC)cc3)CC(=O)c1c(O)cc(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)c2

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in 'Attached justification'.

6. ADEQUACY OF THE RESULT
The QPRF is available in 'Attached justification''.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI Suite, EPA (USA) v4.11 / KOCWIN v2.00.
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC. 1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219
GLP compliance:
no
Type of method:
other: calculation.
Media:
other: not specified.
Specific details on test material used for the study:
- SMILES: c12OC(c3cc(O)c(OC)cc3)CC(=O)c1c(O)cc(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)c2
Key result
Sample No.:
#1
Type:
Koc
Value:
2 072 L/kg
Remarks on result:
other: MCI method.
Key result
Sample No.:
#1
Type:
log Koc
Value:
3.316 dimensionless
Remarks on result:
other: MCI method
Sample No.:
#2
Type:
Koc
Value:
1.23 L/kg
Remarks on result:
other: Kow method.
Sample No.:
#2
Type:
log Koc
Value:
0.09 dimensionless
Remarks on result:
other: Kow method.

KOCWIN predicted that the test item has a Koc = 2072 L/kg and a logKoc = 3.316 (MCI method, worst-case).

Validity criteria fulfilled:
not applicable
Conclusions:
The calculated Koc is 2072 L/kg and log Koc is 3.316 ( EPI Suite, KOCWIN v2.00, MCI method).
Executive summary:

The calculated Koc is 2072 L/kg and log Koc is 3.316 ( EPI Suite, KOCWIN v2.00, MCI method).

Description of key information

The calculated Koc is 2072 L/kg and log Koc is 3.316 ( EPI Suite, KOCWIN v2.00, MCI method).

Key value for chemical safety assessment

Koc at 20 °C:
2 072

Additional information

Data waiving (study scientifically not necessary / other information available): In accordance with column 2 of REACH Annex VIII, the study does not need to be conducted if, based on the physicochemical properties, the substance can be expected to have a low potential for absorption. Nevertheless, the calculated Koc of the test item is 2072 L/kg and log Koc is 3.316 ( EPI Suite, KOCWIN v2.00, MCI method).

[LogKoc: 3.316]